4-Methoxy-3-[(2-methoxyethyl)sulfamoyl]benzoicacid | C11H15NO6S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)P2B3
FormulaC11H15NO6S
IUPAC InChI Key
QEBWXIGRBWJXDP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H15NO6S/c1-17-6-5-12-19(15,16)10-7-8(11(13)14)3-4-9(10)18-2/h3-4,7,12H,5-6H2,1-2H3,(H,13,14)
IUPAC Name
4-methoxy-3-(2-methoxyethylsulfamoyl)benzoic acid
Common Name4-Methoxy-3-[(2-methoxyethyl)sulfamoyl]benzoicacid
Canonical SMILES (Daylight)
COCCNS(=O)(=O)c1c(ccc(c1)C(=O)O)OC
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID283347
ChemSpider ID1589090
ChEMBL ID 1477024
Visibility Public
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1H NMR Spectrum

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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